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MMsINC code: MMs00311949

Type: Ionized
Formula: C₁₉H₂₇N₄O₃S+

SMILES:

S=C(N(CC1=Cc2c(NC1=O)cc1OCOc1c2)CCC[NH+](C)C)NCC

InChI:

InChI=1/C19H26N4O3S/c1-4-20-19(27)23(7-5-6-22(2)3)11-14-8-13-9-16-17(26-12-25-16)10-15(13)21-18(14)24/h8-10H,4-7,11-12H2,1-3H3,(H,20,27)(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5329 kcal/mol

Physical Properties
Molecular Weight: 391.516 g/mol	logS: -3.94374	SlogP: 0.4818	Reactive groups: 0

Topological Properties
Globularity: 0.140592	Sterimol/B1: 2.22811	Sterimol/B2: 3.17048	Sterimol/B3: 5.04611
Sterimol/B4: 10.9553	Sterimol/L: 15.6651

Surface and Volume Properties
Accessible surface: 649.989	Positive charged surface: 481.449	Negative charged surface: 168.54	Volume: 379.125
Hydrophobic surface: 408.639	Hydrophilic surface: 241.35

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00311948
ASINEX-ZINC04160487